1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea

C22H23N3O3 — CID 166532452

IUPAC1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea
SMILESCc1c(C(C)NC(=O)Nc2ccc(C3CCC(=O)N3)cc2)oc2ccccc12
InChIInChI=1S/C22H23N3O3/c1-13-17-5-3-4-6-19(17)28-21(13)14(2)23-22(27)24-16-9-7-15(8-10-16)18-11-12-20(26)25-18/h3-10,14,18H,11-12H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyUTCYNCWUMHJLIC-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.58
Rot. Bonds4

About 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea

1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea (PubChem CID 166532452) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea
PubChem CID166532452
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea
SMILESCc1c(C(C)NC(=O)Nc2ccc(C3CCC(=O)N3)cc2)oc2ccccc12
InChIInChI=1S/C22H23N3O3/c1-13-17-5-3-4-6-19(17)28-21(13)14(2)23-22(27)24-16-9-7-15(8-10-16)18-11-12-20(26)25-18/h3-10,14,18H,11-12H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyUTCYNCWUMHJLIC-UHFFFAOYSA-N
XLogP4.58
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 166428389
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112838345
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 167238820
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
CID 166532279
N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]oxane-4-carboxamide
CID 99833499
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 166532014
1-(3-methoxycyclobutyl)-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532954
N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
CID 166532128
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532648
N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532576

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea?
The IUPAC name of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea (CID 166532452) is 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea is Cc1c(C(C)NC(=O)Nc2ccc(C3CCC(=O)N3)cc2)oc2ccccc12.
What is the InChIKey of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea?
The InChIKey is UTCYNCWUMHJLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-17-5-3-4-6-19(17)28-21(13)14(2)23-22(27)24-16-9-7-15(8-10-16)18-11-12-20(26)25-18/h3-10,14,18H,11-12H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea?
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea has a molecular weight of 377.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea is sourced from PubChem (CID 166532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).